REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bva_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLNTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.870 120.681 119.800 0.018 0.000 2.325 2 Q HA 0.655 4.995 4.340 -0.001 0.000 0.262 2 Q C -1.099 174.912 176.000 0.018 0.000 0.968 2 Q CA -0.591 55.220 55.803 0.014 0.000 0.877 2 Q CB 0.871 29.622 28.738 0.021 0.000 1.253 2 Q HN 0.386 nan 8.270 nan 0.000 0.448 3 I N 4.318 124.891 120.570 0.005 0.000 2.354 3 I HA 0.241 4.410 4.170 -0.001 0.000 0.286 3 I C 0.497 176.608 176.117 -0.010 0.000 1.007 3 I CA -0.696 60.608 61.300 0.007 0.000 1.167 3 I CB 1.645 39.643 38.000 -0.003 0.000 1.320 3 I HN 0.702 nan 8.210 nan 0.000 0.458 4 T N 3.613 118.172 114.554 0.008 0.000 2.788 4 T HA 0.428 4.778 4.350 -0.001 0.000 0.287 4 T C 0.467 175.106 174.700 -0.102 0.000 1.007 4 T CA -0.469 61.597 62.100 -0.058 0.000 1.005 4 T CB 1.243 70.132 68.868 0.035 0.000 1.012 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.222 120.829 121.223 -0.288 0.000 3.066 5 L HA 0.332 4.672 4.340 -0.001 0.000 0.265 5 L C 1.115 177.866 176.870 -0.198 0.000 1.232 5 L CA -0.572 54.135 54.840 -0.222 0.000 1.031 5 L CB -0.145 41.773 42.059 -0.236 0.000 1.379 5 L HN 0.776 nan 8.230 nan 0.000 0.563 6 W N 1.768 123.063 121.300 -0.008 0.000 2.374 6 W HA -0.089 4.570 4.660 -0.001 0.000 0.288 6 W C 1.353 177.867 176.519 -0.009 0.000 1.218 6 W CA 0.388 57.728 57.345 -0.008 0.000 1.245 6 W CB 0.146 29.603 29.460 -0.005 0.000 1.126 6 W HN 0.092 nan 8.180 nan 0.000 0.545 7 K N 0.125 120.640 120.400 0.192 0.000 2.395 7 K HA 0.540 4.859 4.320 -0.001 0.000 0.245 7 K C -0.347 176.284 176.600 0.052 0.000 1.017 7 K CA -1.058 55.294 56.287 0.109 0.000 0.852 7 K CB 1.015 33.573 32.500 0.097 0.000 1.311 7 K HN -0.233 nan 8.250 nan 0.000 0.452 8 R N 1.352 121.872 120.500 0.033 0.000 2.585 8 R HA 0.062 4.402 4.340 -0.001 0.000 0.275 8 R C -1.927 174.380 176.300 0.012 0.000 1.018 8 R CA -1.083 55.025 56.100 0.013 0.000 1.072 8 R CB -0.038 30.267 30.300 0.009 0.000 0.953 8 R HN 0.451 nan 8.270 nan 0.000 0.419 9 P HA 0.098 nan 4.420 nan 0.000 0.247 9 P C -0.827 176.473 177.300 -0.000 0.000 1.756 9 P CA 0.123 63.223 63.100 -0.001 0.000 1.117 9 P CB 0.259 31.951 31.700 -0.014 0.000 1.869 10 L N 3.750 124.977 121.223 0.007 0.000 2.307 10 L HA 0.568 4.908 4.340 -0.001 0.000 0.282 10 L C 0.820 177.696 176.870 0.009 0.000 1.051 10 L CA -0.926 53.917 54.840 0.006 0.000 0.804 10 L CB 1.773 43.836 42.059 0.008 0.000 1.197 10 L HN 0.141 nan 8.230 nan 0.000 0.431 11 V N -0.836 119.082 119.914 0.007 0.000 3.102 11 V HA 0.619 4.739 4.120 -0.001 0.000 0.312 11 V C -0.105 175.996 176.094 0.012 0.000 1.135 11 V CA -0.650 61.657 62.300 0.012 0.000 1.022 11 V CB 1.897 33.728 31.823 0.013 0.000 1.056 11 V HN 0.645 nan 8.190 nan 0.000 0.436 12 T N 4.074 118.637 114.554 0.016 0.000 2.856 12 T HA 0.683 5.032 4.350 -0.001 0.000 0.292 12 T C 0.008 174.717 174.700 0.016 0.000 0.980 12 T CA 0.122 62.230 62.100 0.013 0.000 1.091 12 T CB 0.605 69.481 68.868 0.013 0.000 0.936 12 T HN 0.972 nan 8.240 nan 0.000 0.503 13 I N -0.501 120.075 120.570 0.010 0.000 2.846 13 I HA 0.776 4.946 4.170 -0.001 0.000 0.307 13 I C -0.764 175.356 176.117 0.004 0.000 1.053 13 I CA -1.272 60.034 61.300 0.010 0.000 1.050 13 I CB 2.294 40.298 38.000 0.007 0.000 1.239 13 I HN 0.358 nan 8.210 nan 0.000 0.439 14 K N 4.809 125.211 120.400 0.004 0.000 2.463 14 K HA 0.682 5.002 4.320 -0.001 0.000 0.255 14 K C -1.849 174.747 176.600 -0.007 0.000 0.942 14 K CA -0.686 55.600 56.287 -0.002 0.000 0.814 14 K CB 2.185 34.685 32.500 -0.001 0.000 1.122 14 K HN 0.810 nan 8.250 nan 0.000 0.425 15 I N 2.409 122.970 120.570 -0.016 0.000 2.644 15 I HA 0.338 4.508 4.170 -0.001 0.000 0.291 15 I C 0.344 176.439 176.117 -0.037 0.000 1.180 15 I CA 0.045 61.330 61.300 -0.025 0.000 1.040 15 I CB 1.820 39.802 38.000 -0.029 0.000 1.255 15 I HN 0.869 nan 8.210 nan 0.000 0.422 16 G N 4.595 113.370 108.800 -0.042 0.000 2.258 16 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.274 16 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.274 16 G C 1.050 175.928 174.900 -0.036 0.000 1.021 16 G CA 0.555 45.624 45.100 -0.051 0.000 0.798 16 G HN 2.110 nan 8.290 nan 0.000 0.507 17 G N -2.108 106.677 108.800 -0.025 0.000 2.162 17 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 17 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 17 G C 0.183 175.072 174.900 -0.018 0.000 0.976 17 G CA 1.164 46.253 45.100 -0.019 0.000 0.655 17 G HN 1.180 nan 8.290 nan 0.000 0.533 18 Q N -0.630 119.157 119.800 -0.022 0.000 2.309 18 Q HA 0.698 5.038 4.340 -0.001 0.000 0.264 18 Q C 0.059 176.050 176.000 -0.015 0.000 1.008 18 Q CA -0.817 54.974 55.803 -0.019 0.000 0.853 18 Q CB 1.948 30.671 28.738 -0.026 0.000 1.314 18 Q HN 0.319 nan 8.270 nan 0.000 0.448 19 L N 2.408 123.624 121.223 -0.011 0.000 2.326 19 L HA 0.468 4.808 4.340 -0.001 0.000 0.278 19 L C -0.080 176.785 176.870 -0.008 0.000 1.092 19 L CA -0.061 54.775 54.840 -0.007 0.000 0.810 19 L CB 0.567 42.623 42.059 -0.004 0.000 1.153 19 L HN 0.427 nan 8.230 nan 0.000 0.439 20 K N 2.171 122.567 120.400 -0.006 0.000 2.509 20 K HA 0.479 4.799 4.320 -0.001 0.000 0.266 20 K C -1.244 175.355 176.600 -0.003 0.000 0.987 20 K CA -1.052 55.231 56.287 -0.007 0.000 0.868 20 K CB 2.446 34.940 32.500 -0.011 0.000 1.421 20 K HN 0.343 nan 8.250 nan 0.000 0.444 21 E N 0.732 120.931 120.200 -0.003 0.000 2.204 21 E HA 0.607 4.957 4.350 -0.001 0.000 0.276 21 E C -1.150 175.449 176.600 -0.002 0.000 0.974 21 E CA -0.476 55.924 56.400 -0.000 0.000 0.815 21 E CB 2.021 31.721 29.700 0.001 0.000 1.119 21 E HN 0.674 nan 8.360 nan 0.000 0.393 22 A N 2.382 125.202 122.820 -0.001 0.000 2.572 22 A HA 0.532 4.852 4.320 -0.001 0.000 0.295 22 A C -1.531 176.051 177.584 -0.003 0.000 1.072 22 A CA -0.718 51.317 52.037 -0.003 0.000 0.691 22 A CB 1.218 20.216 19.000 -0.003 0.000 1.291 22 A HN 0.426 nan 8.150 nan 0.000 0.404 23 L N 1.654 122.873 121.223 -0.006 0.000 2.265 23 L HA 0.522 4.861 4.340 -0.001 0.000 0.288 23 L C -0.684 176.179 176.870 -0.011 0.000 1.058 23 L CA -0.196 54.639 54.840 -0.008 0.000 0.809 23 L CB 0.501 42.553 42.059 -0.010 0.000 1.179 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.796 127.011 121.223 -0.013 0.000 2.385 24 L HA 0.235 4.575 4.340 -0.001 0.000 0.281 24 L C 0.203 177.061 176.870 -0.021 0.000 1.106 24 L CA 0.289 55.119 54.840 -0.017 0.000 0.856 24 L CB -0.179 41.867 42.059 -0.021 0.000 1.186 24 L HN 0.718 nan 8.230 nan 0.000 0.453 25 N N 1.465 120.153 118.700 -0.020 0.000 2.626 25 N HA 0.094 4.834 4.740 -0.001 0.000 0.249 25 N C 1.104 176.601 175.510 -0.021 0.000 1.021 25 N CA -0.220 52.817 53.050 -0.022 0.000 0.886 25 N CB 1.030 39.504 38.487 -0.021 0.000 1.149 25 N HN 0.639 nan 8.380 nan 0.000 0.517 26 T N -0.569 113.971 114.554 -0.024 0.000 3.007 26 T HA -0.043 4.307 4.350 -0.001 0.000 0.270 26 T C 1.654 176.342 174.700 -0.020 0.000 1.107 26 T CA 0.880 62.968 62.100 -0.020 0.000 1.118 26 T CB -0.110 68.747 68.868 -0.019 0.000 0.889 26 T HN 0.421 nan 8.240 nan 0.000 0.506 27 G N 0.580 109.364 108.800 -0.026 0.000 2.920 27 G HA2 0.499 4.459 3.960 -0.001 0.000 0.208 27 G HA3 0.499 4.459 3.960 -0.001 0.000 0.208 27 G C 0.362 175.246 174.900 -0.027 0.000 1.159 27 G CA 0.022 45.105 45.100 -0.028 0.000 0.784 27 G HN 0.840 nan 8.290 nan 0.000 0.535 28 A N 0.169 122.976 122.820 -0.022 0.000 2.303 28 A HA 0.561 4.881 4.320 -0.001 0.000 0.320 28 A C 0.522 178.100 177.584 -0.010 0.000 1.192 28 A CA -0.515 51.511 52.037 -0.019 0.000 0.821 28 A CB 1.112 20.101 19.000 -0.018 0.000 1.188 28 A HN 0.016 nan 8.150 nan 0.000 0.492 29 D N 0.778 121.174 120.400 -0.007 0.000 2.144 29 D HA -0.021 4.618 4.640 -0.001 0.000 0.200 29 D C -0.086 176.218 176.300 0.007 0.000 0.978 29 D CA 1.624 55.625 54.000 0.002 0.000 0.833 29 D CB 0.247 41.051 40.800 0.006 0.000 0.961 29 D HN 0.608 nan 8.370 nan 0.000 0.470 30 D N -0.987 119.418 120.400 0.008 0.000 2.423 30 D HA 0.285 4.925 4.640 -0.001 0.000 0.235 30 D C -0.425 175.882 176.300 0.012 0.000 1.011 30 D CA -0.389 53.621 54.000 0.016 0.000 0.963 30 D CB 1.540 42.354 40.800 0.024 0.000 1.349 30 D HN -0.289 nan 8.370 nan 0.000 0.508 31 T N 0.488 115.053 114.554 0.019 0.000 2.767 31 T HA 0.497 4.847 4.350 -0.001 0.000 0.288 31 T C -0.231 174.482 174.700 0.021 0.000 0.963 31 T CA -0.464 61.646 62.100 0.017 0.000 1.019 31 T CB 0.831 69.711 68.868 0.019 0.000 0.923 31 T HN 0.042 nan 8.240 nan 0.000 0.468 32 V N 5.342 125.263 119.914 0.013 0.000 2.525 32 V HA 0.519 4.638 4.120 -0.001 0.000 0.299 32 V C -0.690 175.407 176.094 0.005 0.000 1.034 32 V CA -0.935 61.373 62.300 0.013 0.000 0.863 32 V CB 1.647 33.474 31.823 0.007 0.000 0.999 32 V HN 0.713 nan 8.190 nan 0.000 0.423 33 I N 2.524 123.097 120.570 0.005 0.000 2.646 33 I HA 0.493 4.663 4.170 -0.001 0.000 0.299 33 I C 0.572 176.682 176.117 -0.012 0.000 1.036 33 I CA -0.791 60.504 61.300 -0.008 0.000 1.074 33 I CB 2.137 40.128 38.000 -0.015 0.000 1.258 33 I HN 0.688 nan 8.210 nan 0.000 0.430 34 E N 2.907 123.097 120.200 -0.017 0.000 2.425 34 E HA 0.009 4.359 4.350 -0.001 0.000 0.258 34 E C -0.201 176.381 176.600 -0.030 0.000 1.151 34 E CA -0.385 56.003 56.400 -0.020 0.000 0.958 34 E CB 0.547 30.236 29.700 -0.018 0.000 0.968 34 E HN 0.303 nan 8.360 nan 0.000 0.451 35 E N 1.575 121.756 120.200 -0.032 0.000 2.529 35 E HA -0.021 4.329 4.350 -0.001 0.000 0.259 35 E C 0.003 176.574 176.600 -0.050 0.000 0.966 35 E CA 0.894 57.269 56.400 -0.043 0.000 0.937 35 E CB 0.193 29.869 29.700 -0.040 0.000 0.923 35 E HN 0.404 nan 8.360 nan 0.000 0.468 36 M N -0.830 118.728 119.600 -0.070 0.000 2.732 36 M HA 0.375 4.854 4.480 -0.001 0.000 0.272 36 M C -0.979 175.249 176.300 -0.121 0.000 1.203 36 M CA -0.852 54.398 55.300 -0.083 0.000 0.841 36 M CB 1.588 34.138 32.600 -0.085 0.000 1.685 36 M HN -0.021 nan 8.290 nan 0.000 0.492 37 S N 1.625 117.256 115.700 -0.115 0.000 2.565 37 S HA 0.798 5.268 4.470 -0.001 0.000 0.274 37 S C -0.634 173.824 174.600 -0.237 0.000 1.309 37 S CA -0.629 57.487 58.200 -0.141 0.000 1.043 37 S CB 0.596 63.750 63.200 -0.077 0.000 0.939 37 S HN 0.498 nan 8.310 nan 0.000 0.504 38 L N 3.296 124.278 121.223 -0.401 0.000 2.393 38 L HA 0.571 4.911 4.340 -0.001 0.000 0.260 38 L C -2.248 174.461 176.870 -0.268 0.000 1.002 38 L CA -2.217 52.335 54.840 -0.480 0.000 0.818 38 L CB 2.228 43.719 42.059 -0.947 0.000 1.369 38 L HN 0.427 nan 8.230 nan 0.000 0.412 39 P HA 0.441 nan 4.420 nan 0.000 0.276 39 P C -0.063 177.351 177.300 0.189 0.000 1.244 39 P CA 0.201 63.331 63.100 0.049 0.000 0.801 39 P CB 1.323 33.039 31.700 0.027 0.000 1.006 40 G N 0.908 109.841 108.800 0.221 0.000 2.685 40 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.387 40 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.387 40 G C -0.693 174.382 174.900 0.292 0.000 1.324 40 G CA -0.837 44.396 45.100 0.222 0.000 0.878 40 G HN 0.703 nan 8.290 nan 0.000 0.527 41 R N -0.237 120.357 120.500 0.157 0.000 2.679 41 R HA 0.543 4.882 4.340 -0.001 0.000 0.269 41 R C 0.496 176.808 176.300 0.020 0.000 1.076 41 R CA 0.616 56.735 56.100 0.032 0.000 1.160 41 R CB 0.573 30.836 30.300 -0.061 0.000 1.054 41 R HN 0.754 nan 8.270 nan 0.000 0.507 42 W N 0.333 121.494 121.300 -0.231 0.000 3.062 42 W HA 0.527 5.187 4.660 0.001 0.000 0.336 42 W C -1.524 174.850 176.519 -0.242 0.000 1.224 42 W CA -1.099 55.980 57.345 -0.442 0.000 1.159 42 W CB 0.899 29.767 29.460 -0.985 0.000 1.454 42 W HN 0.515 nan 8.180 nan 0.000 0.569 43 K N 1.078 121.519 120.400 0.069 0.000 2.469 43 K HA 0.593 4.912 4.320 -0.001 0.000 0.254 43 K C -2.999 173.754 176.600 0.256 0.000 0.939 43 K CA -1.866 54.430 56.287 0.015 0.000 0.812 43 K CB 2.615 35.082 32.500 -0.055 0.000 1.301 43 K HN -0.007 nan 8.250 nan 0.000 0.433 44 P HA 0.196 nan 4.420 nan 0.000 0.277 44 P C -1.294 176.076 177.300 0.115 0.000 1.240 44 P CA -0.323 62.914 63.100 0.229 0.000 0.798 44 P CB 1.028 32.859 31.700 0.218 0.000 0.979 45 K N 1.749 122.209 120.400 0.099 0.000 2.508 45 K HA 0.555 4.875 4.320 -0.001 0.000 0.260 45 K C -1.073 175.580 176.600 0.088 0.000 0.949 45 K CA -0.761 55.575 56.287 0.080 0.000 0.834 45 K CB 1.802 34.348 32.500 0.077 0.000 1.365 45 K HN 0.402 nan 8.250 nan 0.000 0.437 46 M N 5.007 124.668 119.600 0.102 0.000 2.294 46 M HA 0.461 4.940 4.480 -0.001 0.000 0.335 46 M C -0.491 175.973 176.300 0.273 0.000 1.079 46 M CA -0.945 54.457 55.300 0.169 0.000 0.982 46 M CB 1.360 34.017 32.600 0.094 0.000 1.651 46 M HN 0.513 nan 8.290 nan 0.000 0.437 47 I N -0.418 120.319 120.570 0.279 0.000 2.608 47 I HA 1.018 5.188 4.170 -0.001 0.000 0.295 47 I C -0.371 175.704 176.117 -0.071 0.000 1.049 47 I CA -0.700 60.692 61.300 0.153 0.000 1.063 47 I CB 2.139 40.170 38.000 0.052 0.000 1.248 47 I HN 0.664 nan 8.210 nan 0.000 0.424 48 G N 2.144 110.655 108.800 -0.481 0.000 2.569 48 G HA2 0.875 4.834 3.960 -0.001 0.000 0.300 48 G HA3 0.875 4.834 3.960 -0.001 0.000 0.300 48 G C -0.743 173.830 174.900 -0.544 0.000 1.269 48 G CA -0.537 43.889 45.100 -1.123 0.000 0.959 48 G HN 1.174 nan 8.290 nan 0.000 0.478 49 G N -1.115 107.403 108.800 -0.470 0.000 2.474 49 G HA2 0.384 4.344 3.960 -0.001 0.000 0.234 49 G HA3 0.384 4.344 3.960 -0.001 0.000 0.234 49 G C -0.944 173.846 174.900 -0.183 0.000 1.204 49 G CA -0.898 44.054 45.100 -0.247 0.000 0.939 49 G HN 0.729 nan 8.290 nan 0.000 0.491 50 I N 2.011 122.513 120.570 -0.113 0.000 2.683 50 I HA 0.297 4.466 4.170 -0.001 0.000 0.286 50 I C 1.607 177.682 176.117 -0.070 0.000 1.175 50 I CA 2.093 63.347 61.300 -0.076 0.000 1.429 50 I CB 0.685 38.653 38.000 -0.054 0.000 1.371 50 I HN 1.493 nan 8.210 nan 0.000 0.569 51 G N 3.613 112.385 108.800 -0.047 0.000 2.176 51 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.253 51 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.253 51 G C 0.595 175.485 174.900 -0.017 0.000 0.979 51 G CA -0.091 44.994 45.100 -0.026 0.000 0.641 51 G HN 1.578 nan 8.290 nan 0.000 0.530 52 G N -1.276 107.490 108.800 -0.058 0.000 2.445 52 G HA2 0.282 4.241 3.960 -0.001 0.000 0.212 52 G HA3 0.282 4.241 3.960 -0.001 0.000 0.212 52 G C -0.347 174.468 174.900 -0.142 0.000 1.217 52 G CA -0.077 45.021 45.100 -0.003 0.000 1.002 52 G HN 1.194 nan 8.290 nan 0.000 0.574 53 F N 0.954 120.906 119.950 0.002 0.000 2.507 53 F HA 0.813 5.340 4.527 -0.001 0.000 0.327 53 F C 0.976 176.778 175.800 0.003 0.000 1.068 53 F CA -0.338 57.664 58.000 0.004 0.000 0.965 53 F CB 1.845 40.849 39.000 0.005 0.000 1.192 53 F HN 0.670 nan 8.300 nan 0.000 0.476 54 I N -0.695 119.983 120.570 0.179 0.000 2.785 54 I HA 0.577 4.747 4.170 -0.001 0.000 0.302 54 I C -1.135 175.052 176.117 0.117 0.000 1.069 54 I CA -1.129 60.237 61.300 0.110 0.000 1.045 54 I CB 2.230 40.261 38.000 0.051 0.000 1.236 54 I HN 0.479 nan 8.210 nan 0.000 0.429 55 K N 4.230 124.676 120.400 0.077 0.000 2.201 55 K HA 0.673 4.993 4.320 -0.001 0.000 0.278 55 K C -0.832 175.789 176.600 0.035 0.000 1.027 55 K CA -0.565 55.758 56.287 0.062 0.000 0.909 55 K CB 1.495 34.023 32.500 0.047 0.000 1.062 55 K HN 0.689 nan 8.250 nan 0.000 0.465 56 V N 0.586 120.522 119.914 0.036 0.000 3.141 56 V HA 0.619 4.738 4.120 -0.001 0.000 0.312 56 V C -0.969 175.121 176.094 -0.006 0.000 1.157 56 V CA -1.285 61.020 62.300 0.009 0.000 1.041 56 V CB 1.781 33.623 31.823 0.031 0.000 1.071 56 V HN 0.777 nan 8.190 nan 0.000 0.441 57 R N 1.382 121.840 120.500 -0.071 0.000 2.346 57 R HA 0.474 4.814 4.340 -0.001 0.000 0.311 57 R C -0.580 175.707 176.300 -0.021 0.000 0.983 57 R CA -0.428 55.591 56.100 -0.135 0.000 0.880 57 R CB 1.628 31.605 30.300 -0.539 0.000 1.100 57 R HN 0.882 nan 8.270 nan 0.000 0.453 58 Q N 3.471 123.279 119.800 0.012 0.000 2.331 58 Q HA 0.201 4.541 4.340 -0.001 0.000 0.257 58 Q C -1.471 174.508 176.000 -0.036 0.000 0.957 58 Q CA -0.414 55.416 55.803 0.044 0.000 0.923 58 Q CB 0.728 29.504 28.738 0.063 0.000 1.212 58 Q HN 0.516 nan 8.270 nan 0.000 0.443 59 Y N 2.195 122.565 120.300 0.117 0.000 2.377 59 Y HA 0.318 4.867 4.550 -0.001 0.000 0.339 59 Y C -0.220 175.726 175.900 0.076 0.000 1.011 59 Y CA -0.784 57.385 58.100 0.115 0.000 1.093 59 Y CB 1.578 40.090 38.460 0.086 0.000 1.201 59 Y HN 0.604 nan 8.280 nan 0.000 0.455 60 D N 1.956 122.481 120.400 0.208 0.000 2.277 60 D HA 0.199 4.838 4.640 -0.001 0.000 0.250 60 D C -0.325 176.045 176.300 0.115 0.000 1.032 60 D CA -0.175 53.902 54.000 0.128 0.000 0.947 60 D CB 0.977 41.828 40.800 0.084 0.000 1.159 60 D HN 0.462 nan 8.370 nan 0.000 0.460 61 Q N 0.028 119.876 119.800 0.080 0.000 2.463 61 Q HA -0.162 4.177 4.340 -0.001 0.000 0.299 61 Q C -0.650 175.384 176.000 0.057 0.000 1.353 61 Q CA 0.615 56.454 55.803 0.061 0.000 0.828 61 Q CB -1.107 27.664 28.738 0.054 0.000 1.157 61 Q HN 0.404 nan 8.270 nan 0.000 0.436 62 I N 1.127 121.731 120.570 0.057 0.000 2.353 62 I HA 0.355 4.524 4.170 -0.001 0.000 0.293 62 I C 1.145 177.276 176.117 0.024 0.000 0.992 62 I CA -0.782 60.539 61.300 0.035 0.000 1.268 62 I CB 1.009 39.028 38.000 0.031 0.000 1.387 62 I HN 0.095 nan 8.210 nan 0.000 0.478 63 I N 6.836 127.414 120.570 0.014 0.000 2.472 63 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 63 I C 0.076 176.198 176.117 0.007 0.000 1.016 63 I CA -0.157 61.151 61.300 0.013 0.000 1.348 63 I CB 0.942 38.949 38.000 0.010 0.000 1.417 63 I HN 0.313 nan 8.210 nan 0.000 0.521 64 I N 4.821 125.399 120.570 0.013 0.000 2.656 64 I HA 0.314 4.484 4.170 -0.001 0.000 0.292 64 I C -0.616 175.513 176.117 0.021 0.000 1.144 64 I CA -0.636 60.671 61.300 0.012 0.000 1.038 64 I CB 2.365 40.372 38.000 0.012 0.000 1.244 64 I HN 0.577 nan 8.210 nan 0.000 0.420 65 E N 6.207 126.419 120.200 0.020 0.000 2.133 65 E HA 0.561 4.911 4.350 -0.001 0.000 0.274 65 E C -1.346 175.279 176.600 0.041 0.000 0.930 65 E CA -0.542 55.877 56.400 0.032 0.000 0.770 65 E CB 1.341 31.053 29.700 0.019 0.000 1.104 65 E HN 0.445 nan 8.360 nan 0.000 0.403 66 I N 4.067 124.677 120.570 0.068 0.000 2.382 66 I HA 0.321 4.490 4.170 -0.001 0.000 0.285 66 I C 0.367 176.547 176.117 0.104 0.000 1.007 66 I CA -0.525 60.812 61.300 0.062 0.000 1.142 66 I CB 1.639 39.661 38.000 0.038 0.000 1.289 66 I HN 0.798 nan 8.210 nan 0.000 0.453 67 A N 4.903 127.772 122.820 0.082 0.000 2.704 67 A HA -0.117 4.202 4.320 -0.001 0.000 0.299 67 A C 1.501 179.189 177.584 0.174 0.000 1.507 67 A CA 1.021 53.122 52.037 0.107 0.000 0.776 67 A CB -1.814 17.242 19.000 0.094 0.000 1.027 67 A HN 1.790 nan 8.150 nan 0.000 0.475 68 G N -2.556 106.303 108.800 0.098 0.000 2.176 68 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.253 68 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.253 68 G C -0.136 174.725 174.900 -0.066 0.000 0.979 68 G CA 0.909 46.016 45.100 0.012 0.000 0.641 68 G HN 1.732 nan 8.290 nan 0.000 0.530 69 H N 0.665 119.736 119.070 0.002 0.000 2.511 69 H HA 0.593 5.148 4.556 -0.001 0.000 0.328 69 H C 0.311 175.640 175.328 0.003 0.000 1.044 69 H CA -0.407 55.643 56.048 0.003 0.000 1.212 69 H CB 1.103 30.867 29.762 0.003 0.000 1.428 69 H HN 0.215 nan 8.280 nan 0.000 0.483 70 K N 1.946 122.393 120.400 0.080 0.000 2.218 70 K HA 0.740 5.060 4.320 -0.001 0.000 0.276 70 K C -0.538 176.097 176.600 0.058 0.000 1.022 70 K CA -0.574 55.744 56.287 0.052 0.000 0.946 70 K CB 1.268 33.782 32.500 0.023 0.000 1.000 70 K HN 0.674 nan 8.250 nan 0.000 0.468 71 A N 2.772 125.618 122.820 0.043 0.000 2.587 71 A HA 0.671 4.991 4.320 -0.001 0.000 0.293 71 A C -1.638 175.963 177.584 0.028 0.000 1.087 71 A CA -0.740 51.319 52.037 0.037 0.000 0.692 71 A CB 1.150 20.171 19.000 0.035 0.000 1.291 71 A HN 0.745 nan 8.150 nan 0.000 0.407 72 I N 0.388 120.974 120.570 0.027 0.000 2.608 72 I HA 0.793 4.963 4.170 -0.001 0.000 0.295 72 I C 0.167 176.301 176.117 0.029 0.000 1.049 72 I CA 0.243 61.560 61.300 0.027 0.000 1.063 72 I CB 2.178 40.193 38.000 0.026 0.000 1.248 72 I HN 1.263 nan 8.210 nan 0.000 0.424 73 G N 3.454 112.275 108.800 0.035 0.000 2.341 73 G HA2 0.215 4.174 3.960 -0.001 0.000 0.299 73 G HA3 0.215 4.174 3.960 -0.001 0.000 0.299 73 G C -1.348 173.584 174.900 0.053 0.000 1.274 73 G CA -0.611 44.513 45.100 0.039 0.000 0.853 73 G HN 0.467 nan 8.290 nan 0.000 0.493 74 T N 0.223 114.811 114.554 0.056 0.000 2.884 74 T HA 0.517 4.867 4.350 -0.001 0.000 0.298 74 T C -0.132 174.615 174.700 0.078 0.000 0.998 74 T CA 0.045 62.191 62.100 0.077 0.000 1.124 74 T CB 1.291 70.199 68.868 0.067 0.000 0.931 74 T HN 0.632 nan 8.240 nan 0.000 0.531 75 V N 4.775 124.755 119.914 0.110 0.000 2.588 75 V HA 0.441 4.561 4.120 -0.001 0.000 0.304 75 V C -0.238 175.945 176.094 0.149 0.000 1.042 75 V CA -0.914 61.446 62.300 0.099 0.000 0.877 75 V CB 1.705 33.567 31.823 0.066 0.000 0.996 75 V HN 0.705 nan 8.190 nan 0.000 0.425 76 L N 4.747 126.032 121.223 0.104 0.000 2.307 76 L HA 0.721 5.061 4.340 -0.001 0.000 0.282 76 L C -0.662 176.261 176.870 0.088 0.000 1.051 76 L CA -0.787 54.117 54.840 0.106 0.000 0.804 76 L CB 1.793 43.892 42.059 0.066 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 1.761 121.733 119.914 0.098 0.000 2.487 77 V HA 0.943 5.063 4.120 -0.001 0.000 0.298 77 V C 0.303 176.399 176.094 0.005 0.000 1.028 77 V CA -0.202 62.128 62.300 0.049 0.000 0.860 77 V CB 1.391 33.258 31.823 0.074 0.000 0.991 77 V HN 1.033 nan 8.190 nan 0.000 0.427 78 G N 5.064 113.858 108.800 -0.009 0.000 2.335 78 G HA2 0.400 4.359 3.960 -0.001 0.000 0.291 78 G HA3 0.400 4.359 3.960 -0.001 0.000 0.291 78 G C -3.138 171.754 174.900 -0.014 0.000 1.261 78 G CA -0.394 44.695 45.100 -0.019 0.000 0.871 78 G HN 0.400 nan 8.290 nan 0.000 0.491 79 P HA 0.210 nan 4.420 nan 0.000 0.212 79 P C 0.214 177.511 177.300 -0.005 0.000 1.816 79 P CA 0.199 63.294 63.100 -0.008 0.000 0.944 79 P CB 0.015 31.713 31.700 -0.005 0.000 1.896 80 T N 1.845 116.395 114.554 -0.007 0.000 2.919 80 T HA 0.205 4.554 4.350 -0.001 0.000 0.302 80 T C -1.301 173.394 174.700 -0.010 0.000 1.031 80 T CA -1.518 60.577 62.100 -0.008 0.000 1.127 80 T CB 0.509 69.371 68.868 -0.009 0.000 0.952 80 T HN 0.019 nan 8.240 nan 0.000 0.540 81 P HA 0.097 nan 4.420 nan 0.000 0.221 81 P C -0.451 176.843 177.300 -0.010 0.000 1.150 81 P CA 0.489 63.583 63.100 -0.010 0.000 0.800 81 P CB 0.198 31.891 31.700 -0.011 0.000 0.787 82 V N -0.531 119.377 119.914 -0.011 0.000 2.888 82 V HA 0.246 4.366 4.120 -0.001 0.000 0.309 82 V C -0.419 175.669 176.094 -0.010 0.000 1.114 82 V CA -1.167 61.127 62.300 -0.010 0.000 0.940 82 V CB 2.089 33.905 31.823 -0.011 0.000 1.021 82 V HN -0.150 nan 8.190 nan 0.000 0.426 83 N N 3.133 121.827 118.700 -0.009 0.000 2.483 83 N HA 0.459 5.199 4.740 -0.001 0.000 0.264 83 N C -0.801 174.705 175.510 -0.008 0.000 1.197 83 N CA 0.233 53.278 53.050 -0.008 0.000 0.927 83 N CB 1.203 39.685 38.487 -0.008 0.000 1.065 83 N HN 0.571 nan 8.380 nan 0.000 0.461 84 I N 3.001 123.567 120.570 -0.007 0.000 2.466 84 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 84 I C -0.342 175.773 176.117 -0.004 0.000 1.026 84 I CA -0.754 60.541 61.300 -0.008 0.000 1.078 84 I CB 1.765 39.759 38.000 -0.010 0.000 1.249 84 I HN 0.160 nan 8.210 nan 0.000 0.429 85 I N 5.516 126.083 120.570 -0.006 0.000 2.297 85 I HA 0.374 4.544 4.170 -0.001 0.000 0.291 85 I C 0.840 176.953 176.117 -0.006 0.000 1.033 85 I CA 0.044 61.342 61.300 -0.004 0.000 1.253 85 I CB 0.474 38.471 38.000 -0.005 0.000 1.396 85 I HN 0.613 nan 8.210 nan 0.000 0.476 86 G N 5.722 114.521 108.800 -0.002 0.000 2.557 86 G HA2 0.408 4.368 3.960 -0.001 0.000 0.302 86 G HA3 0.408 4.368 3.960 -0.001 0.000 0.302 86 G C 0.862 175.760 174.900 -0.002 0.000 1.311 86 G CA -0.548 44.550 45.100 -0.003 0.000 1.030 86 G HN 0.556 nan 8.290 nan 0.000 0.509 87 R N 0.123 120.622 120.500 -0.002 0.000 2.120 87 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 87 R C 2.381 178.683 176.300 0.003 0.000 1.123 87 R CA 1.441 57.540 56.100 -0.001 0.000 0.975 87 R CB -0.176 30.124 30.300 -0.000 0.000 0.866 87 R HN 0.704 nan 8.270 nan 0.000 0.446 88 N N 1.242 119.947 118.700 0.008 0.000 2.272 88 N HA -0.194 4.546 4.740 -0.001 0.000 0.185 88 N C 1.478 176.996 175.510 0.012 0.000 1.014 88 N CA 1.457 54.514 53.050 0.013 0.000 0.870 88 N CB -0.182 38.317 38.487 0.019 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.325 120.904 121.223 0.009 0.000 2.470 89 L HA 0.232 4.572 4.340 -0.001 0.000 0.219 89 L C 2.393 179.262 176.870 -0.001 0.000 1.071 89 L CA -0.054 54.791 54.840 0.009 0.000 0.850 89 L CB -0.085 41.981 42.059 0.011 0.000 1.040 89 L HN -0.027 nan 8.230 nan 0.000 0.475 90 L N 0.243 121.461 121.223 -0.008 0.000 2.079 90 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 90 L C 2.841 179.699 176.870 -0.020 0.000 1.081 90 L CA 2.033 56.861 54.840 -0.020 0.000 0.752 90 L CB -0.993 41.054 42.059 -0.020 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.559 110.990 114.554 -0.009 0.000 2.759 91 T HA -0.220 4.130 4.350 -0.001 0.000 0.269 91 T C 1.834 176.532 174.700 -0.003 0.000 1.042 91 T CA 0.907 63.004 62.100 -0.006 0.000 1.140 91 T CB -0.241 68.627 68.868 0.001 0.000 0.864 91 T HN 0.249 nan 8.240 nan 0.000 0.455 92 Q N 1.347 121.149 119.800 0.003 0.000 2.224 92 Q HA 0.121 4.461 4.340 -0.001 0.000 0.203 92 Q C 2.447 178.457 176.000 0.017 0.000 0.970 92 Q CA 1.136 56.947 55.803 0.013 0.000 0.865 92 Q CB -0.456 28.294 28.738 0.019 0.000 0.922 92 Q HN 0.910 nan 8.270 nan 0.000 0.445 93 I N -3.982 116.584 120.570 -0.005 0.000 3.793 93 I HA 0.346 4.516 4.170 -0.001 0.000 0.315 93 I C 0.812 176.886 176.117 -0.071 0.000 1.275 93 I CA 0.643 61.924 61.300 -0.032 0.000 1.214 93 I CB -0.121 37.819 38.000 -0.100 0.000 1.018 93 I HN 0.132 nan 8.210 nan 0.000 0.439 94 G N 1.717 110.494 108.800 -0.038 0.000 2.137 94 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.237 94 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.237 94 G C 0.320 175.189 174.900 -0.050 0.000 1.002 94 G CA -0.005 45.075 45.100 -0.034 0.000 0.702 94 G HN 0.934 nan 8.290 nan 0.000 0.515 95 A N 0.245 123.030 122.820 -0.058 0.000 2.401 95 A HA 0.817 5.137 4.320 -0.001 0.000 0.259 95 A C 0.780 178.346 177.584 -0.030 0.000 1.103 95 A CA 1.087 53.091 52.037 -0.056 0.000 0.789 95 A CB 0.509 19.473 19.000 -0.060 0.000 1.035 95 A HN 1.870 nan 8.150 nan 0.000 0.491 96 T N 0.166 114.706 114.554 -0.023 0.000 2.906 96 T HA 0.657 5.007 4.350 -0.001 0.000 0.295 96 T C -0.572 174.132 174.700 0.005 0.000 1.075 96 T CA -0.710 61.385 62.100 -0.008 0.000 1.005 96 T CB 0.874 69.736 68.868 -0.011 0.000 1.136 96 T HN 0.419 nan 8.240 nan 0.000 0.498 97 L N 2.409 123.651 121.223 0.031 0.000 2.289 97 L HA 0.522 4.862 4.340 -0.001 0.000 0.285 97 L C 0.120 177.052 176.870 0.103 0.000 1.049 97 L CA -0.758 54.127 54.840 0.075 0.000 0.804 97 L CB 0.880 43.015 42.059 0.127 0.000 1.195 97 L HN 0.668 nan 8.230 nan 0.000 0.428 98 N N 4.054 122.825 118.700 0.119 0.000 2.296 98 N HA 0.628 5.368 4.740 -0.001 0.000 0.294 98 N C -1.175 174.443 175.510 0.181 0.000 1.033 98 N CA -0.289 52.795 53.050 0.057 0.000 0.839 98 N CB 2.671 41.162 38.487 0.007 0.000 1.395 98 N HN 0.368 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574